Reactivity of layered manganese oxide toward water oxidation under alkaline conditions in presence and in absence of iron

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{
  "revision": 5, 
  "id": "1415", 
  "created": "2022-07-18T11:58:49.048575+00:00", 
  "metadata": {
    "doi": "10.24435/materialscloud:1q-1d", 
    "status": "published", 
    "title": "Reactivity of layered manganese oxide toward water oxidation under alkaline conditions in presence and in absence of iron", 
    "mcid": "2022.95", 
    "license_addendum": null, 
    "_files": [
      {
        "description": "A ZIP archive containing FireWorks workflows dumped as JSON files (critical potential calculations)", 
        "key": "umax.zip", 
        "size": 1910120, 
        "checksum": "md5:5f024ba7aff8b79aeebe8182b002bd6d"
      }, 
      {
        "description": "YAML file containing the database query used to extract the data in umax.zip", 
        "key": "umax-query.yaml", 
        "size": 563, 
        "checksum": "md5:06106cdf1445cbb47ca9d509ceb972f5"
      }, 
      {
        "description": "A ZIP archive containing FireWorks workflows dumped as JSON files (for charge-oxidation state relation)", 
        "key": "oxidation-state.zip", 
        "size": 38410, 
        "checksum": "md5:db2d4a8bcdebc3ecf51ab050cde778bf"
      }, 
      {
        "description": "YAML file containing the database query used to extract the data in oxidation-state.zip", 
        "key": "oxidation-state-query.yaml", 
        "size": 43, 
        "checksum": "md5:45f83080b7af3da30ef87ca9c4a2711a"
      }, 
      {
        "description": "A README file describing the data schema and the units", 
        "key": "README.txt", 
        "size": 465, 
        "checksum": "md5:08ffe645ffd20f2de7518b05fb5072ad"
      }
    ], 
    "owner": 797, 
    "_oai": {
      "id": "oai:materialscloud.org:1415"
    }, 
    "keywords": [
      "oxygen evolution reaction", 
      "manganese oxides", 
      "iron dopant", 
      "electrochemical overpotential"
    ], 
    "conceptrecid": "1414", 
    "is_last": true, 
    "references": [
      {
        "type": "Journal reference", 
        "doi": "10.1021/acs.inorgchem.1c03665", 
        "url": "https://doi.org/10.1021/acs.inorgchem.1c03665", 
        "comment": "Paper in which the data is visualized and discussed", 
        "citation": "M. Salmanion, I. Kondov, M. Vandichel, P. Aleshkevych, M. M. Najafpour,  Inorg. Chem. 61, 2292\u20132306 (2022)."
      }
    ], 
    "publication_date": "Jul 19, 2022, 22:31:39", 
    "license": "Creative Commons Attribution 4.0 International", 
    "id": "1415", 
    "description": "This dataset includes the computational workflows of a density functional theory based study of the oxygen evolution reaction (OER) on a manganese oxide catalyst in presence and absence of iron dopant. The thermodynamic OER overpotential has been computed by using a surface slab model based on a layered birnessite bulk structure of MnO\u2082 considering supercells with two and four MnO\u2082 units and by varying the intercalation with KOH, the amount of Fe dopant and the dopant positions. In addition, the dependence of the oxidation state of the active site atoms (either Mn or Fe) on the directly bound OER intermediate species, has been investigated. The results suggest a decrease of up to 310 mV in the thermodynamic OER overpotential upon doping the considered model structures with Fe that is consistent with the experimentally measured total overpotential decrease of 190 mV.", 
    "version": 1, 
    "contributors": [
      {
        "email": "ivan.kondov@kit.edu", 
        "affiliations": [
          "Steinbuch Centre for Computing, Karlsruhe Institute of Technology, Karlsruhe, Germany"
        ], 
        "familyname": "Kondov", 
        "givennames": "Ivan"
      }, 
      {
        "email": "matthias.vandichel@ul.ie", 
        "affiliations": [
          "Department of Chemical Sciences and Bernal Institute, University of Limerick, Limerick, Ireland"
        ], 
        "familyname": "Vandichel", 
        "givennames": "Matthias"
      }
    ], 
    "edited_by": 576
  }, 
  "updated": "2022-07-19T20:31:39.985660+00:00"
}